4-[(3R,3'S,3'aS,6'aR)-3'-benzyl-6-chloro-7-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzamide

• ChemBase ID: 210853
• Molecular Formular: C28H23ClN4O4
• Molecular Mass: 514.95962
• Monoisotopic Mass: 514.14078292
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)N)cc3)[C@@H](N2)Cc2ccccc2)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: O=C1N(c2ccc(cc2)C(=O)N)C(=O)[C@@H]2[C@H]1[C@H](Cc1ccccc1)N[C@@]12C(=O)Nc2c1ccc(c2C)Cl
• InChI: InChI=1S/C28H23ClN4O4/c1-14-19(29)12-11-18-23(14)31-27(37)28(18)22-21(20(32-28)13-15-5-3-2-4-6-15)25(35)33(26(22)36)17-9-7-16(8-10-17)24(30)34/h2-12,20-22,32H,13H2,1H3,(H2,30,34)(H,31,37)/t20-,21+,22-,28-/m0/s1
• InChIKey: NQXYXVAEXIDYNG-QBMQIYCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,3'S,3'aS,6'aR)-3'-benzyl-6-chloro-7-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzamide
• IUPAC Traditional name: 4-[(3R,3'S,3'aS,6'aR)-3'-benzyl-6-chloro-7-methyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzamide

Database IDs

• PubChem SID: 164266763
• PubChem CID: 6574988

CALCULATED PROPERTIES

• Acid pKa: 11.505365
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.80868286
• LogD (pH = 7.4): 2.5407782
• Log P: 3.2493033
• Molar Refractivity: 138.4136 cm^3
• Polarizability: 52.53923 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds